(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C49H73NO13 — CID 70985855

IUPAC(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@@H]1C[C@H](C[C@H]2C3CCCN4C(=O)C(=O)[C@]5(O)O[C@@H](CC[C@H]5C)C[C@H](O)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)[C@H]34)CC[C@H]1O
InChIInChI=1S/C49H73NO13/c1-27-13-10-9-11-14-28(2)38(52)25-34-18-16-32(6)49(59,63-34)46(56)47(57)50-20-12-15-35-36(23-33-17-19-37(51)41(24-33)60-7)40(62-48(58)42(35)50)26-39(53)29(3)22-31(5)44(55)45(61-8)43(54)30(4)21-27/h9-11,13-14,22,27,29-30,32-38,40-42,44-45,51-52,55,59H,12,15-21,23-26H2,1-8H3/b11-9-,13-10-,28-14-,31-22-/t27-,29-,30-,32-,33+,34+,35?,36+,37-,38+,40+,41-,42+,44-,45+,49-/m1/s1
InChIKeyPLBILUGMFCEMDG-HQVHXTRDSA-N
MW884.12 g/mol
LogP4.75
Rot. Bonds4

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 70985855) has the molecular formula C49H73NO13 and a molecular weight of 884.12 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID70985855
Molecular FormulaC49H73NO13
Molecular Weight884.12 g/mol
Exact Mass883.51
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@@H]1C[C@H](C[C@H]2C3CCCN4C(=O)C(=O)[C@]5(O)O[C@@H](CC[C@H]5C)C[C@H](O)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)[C@H]34)CC[C@H]1O
InChIInChI=1S/C49H73NO13/c1-27-13-10-9-11-14-28(2)38(52)25-34-18-16-32(6)49(59,63-34)46(56)47(57)50-20-12-15-35-36(23-33-17-19-37(51)41(24-33)60-7)40(62-48(58)42(35)50)26-39(53)29(3)22-31(5)44(55)45(61-8)43(54)30(4)21-27/h9-11,13-14,22,27,29-30,32-38,40-42,44-45,51-52,55,59H,12,15-21,23-26H2,1-8H3/b11-9-,13-10-,28-14-,31-22-/t27-,29-,30-,32-,33+,34+,35?,36+,37-,38+,40+,41-,42+,44-,45+,49-/m1/s1
InChIKeyPLBILUGMFCEMDG-HQVHXTRDSA-N
XLogP4.75
TPSA206.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.12
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 70985855) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@H]2C3CCCN4C(=O)C(=O)[C@]5(O)O[C@@H](CC[C@H]5C)C[C@H](O)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)[C@H]34)CC[C@H]1O.
What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is PLBILUGMFCEMDG-HQVHXTRDSA-N. The full InChI is InChI=1S/C49H73NO13/c1-27-13-10-9-11-14-28(2)38(52)25-34-18-16-32(6)49(59,63-34)46(56)47(57)50-20-12-15-35-36(23-33-17-19-37(51)41(24-33)60-7)40(62-48(58)42(35)50)26-39(53)29(3)22-31(5)44(55)45(61-8)43(54)30(4)21-27/h9-11,13-14,22,27,29-30,32-38,40-42,44-45,51-52,55,59H,12,15-21,23-26H2,1-8H3/b11-9-,13-10-,28-14-,31-22-/t27-,29-,30-,32-,33+,34+,35?,36+,37-,38+,40+,41-,42+,44-,45+,49-/m1/s1.
What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 884.12 g/mol, XLogP of 4.75, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 70985855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).