(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde

C44H67NO12 — CID 129105521

IUPAC(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde
SMILESC=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)C(O)CC1=O)[C@H](C)C[C@@H]2C=O
InChIInChI=1S/C44H67NO12/c1-9-12-31-18-25(2)17-26(3)19-38(55-8)40-32(24-46)21-28(5)44(53,57-40)41(50)42(51)45-16-11-10-13-33(45)43(52)56-39(29(6)35(48)23-36(31)49)27(4)20-30-14-15-34(47)37(22-30)54-7/h9,18,20,24,26,28-35,37-40,47-48,53H,1,10-17,19,21-23H2,2-8H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32+,33-,34+,35?,37+,38-,39+,40-,44+/m0/s1
InChIKeyBYYVEAHLEGLBEF-VVBGPQBSSA-N
MW802.01 g/mol
LogP4.44
Rot. Bonds7

About (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde

(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde (PubChem CID 129105521) has the molecular formula C44H67NO12 and a molecular weight of 802.01 g/mol. Its IUPAC name is (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde.

Molecular Properties

Compound Name(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde
PubChem CID129105521
Molecular FormulaC44H67NO12
Molecular Weight802.01 g/mol
Exact Mass801.47
IUPAC Name(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde
SMILESC=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)C(O)CC1=O)[C@H](C)C[C@@H]2C=O
InChIInChI=1S/C44H67NO12/c1-9-12-31-18-25(2)17-26(3)19-38(55-8)40-32(24-46)21-28(5)44(53,57-40)41(50)42(51)45-16-11-10-13-33(45)43(52)56-39(29(6)35(48)23-36(31)49)27(4)20-30-14-15-34(47)37(22-30)54-7/h9,18,20,24,26,28-35,37-40,47-48,53H,1,10-17,19,21-23H2,2-8H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32+,33-,34+,35?,37+,38-,39+,40-,44+/m0/s1
InChIKeyBYYVEAHLEGLBEF-VVBGPQBSSA-N
XLogP4.44
TPSA186.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde with MolForge

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Related Compounds

(1R,9S)-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 129010422
(1R,9S,12S,13R,14S,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 171329370
(9S,13R,17R,18E,21S,27R)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 59118415
(13R,14S,17R,18E,21S,23S,24R)-1,14-dihydroxy-12-[(E)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 59042420
(1R,9S,12S,13R,14R,17S,18Z,21R,23R,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 163027401
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydron
CID 146472263
(1R,9S,14S,17R,18E,24R,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 166837292
(1R,9S,12S,13R,14S,17R,18E,21R,23S,24R,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 155133103
(1R,9S,12S,13R,14S,17R,18E,21S,23R,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 162974131
(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[(E)-4-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]but-2-enyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10057374
(18E)-1,14,23,24-tetrahydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 154700045
12-[1-(4-azido-3-methoxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 57244833

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde?
The IUPAC name of (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde (CID 129105521) is (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde.
What is the SMILES notation for (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde?
The canonical SMILES for (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)C(O)CC1=O)[C@H](C)C[C@@H]2C=O.
What is the InChIKey of (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde?
The InChIKey is BYYVEAHLEGLBEF-VVBGPQBSSA-N. The full InChI is InChI=1S/C44H67NO12/c1-9-12-31-18-25(2)17-26(3)19-38(55-8)40-32(24-46)21-28(5)44(53,57-40)41(50)42(51)45-16-11-10-13-33(45)43(52)56-39(29(6)35(48)23-36(31)49)27(4)20-30-14-15-34(47)37(22-30)54-7/h9,18,20,24,26,28-35,37-40,47-48,53H,1,10-17,19,21-23H2,2-8H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32+,33-,34+,35?,37+,38-,39+,40-,44+/m0/s1.
What are the key properties of (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde?
(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde has a molecular weight of 802.01 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-25-carbaldehyde is sourced from PubChem (CID 129105521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).