methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate

C40H51NO3 — CID 171383197

IUPACmethyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
SMILESC#CCn1c2c(c3ccccc31)C[C@]1(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C40H51NO3/c1-10-21-41-29-14-12-11-13-25(29)26-23-38(6)31(35(2,3)33(26)41)15-16-40(8)32(38)30(42)22-27-28-24-37(5,34(43)44-9)18-17-36(28,4)19-20-39(27,40)7/h1,11-14,22,28,31-32H,15-21,23-24H2,2-9H3/t28-,31-,32+,36+,37-,38-,39+,40+/m0/s1
InChIKeyOKLHITVHYAZABP-CUYPBFMZSA-N
MW593.85 g/mol
LogP8.44
Rot. Bonds2

About methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate

methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate (PubChem CID 171383197) has the molecular formula C40H51NO3 and a molecular weight of 593.85 g/mol. Its IUPAC name is methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
PubChem CID171383197
Molecular FormulaC40H51NO3
Molecular Weight593.85 g/mol
Exact Mass593.39
IUPAC Namemethyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
SMILESC#CCn1c2c(c3ccccc31)C[C@]1(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C
InChIInChI=1S/C40H51NO3/c1-10-21-41-29-14-12-11-13-25(29)26-23-38(6)31(35(2,3)33(26)41)15-16-40(8)32(38)30(42)22-27-28-24-37(5,34(43)44-9)18-17-36(28,4)19-20-39(27,40)7/h1,11-14,22,28,31-32H,15-21,23-24H2,2-9H3/t28-,31-,32+,36+,37-,38-,39+,40+/m0/s1
InChIKeyOKLHITVHYAZABP-CUYPBFMZSA-N
XLogP8.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,14R,17R,18S,21S,24R,26S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
CID 124721877
methyl (1R,2S,14R,17R,18S,21S,24S,26S)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate
CID 98134658
methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 25180384
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylate
CID 122188205
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
CID 164620028

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate?
The IUPAC name of methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate (CID 171383197) is methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate.
What is the SMILES notation for methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate?
The canonical SMILES for methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate is C#CCn1c2c(c3ccccc31)C[C@]1(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.
What is the InChIKey of methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate?
The InChIKey is OKLHITVHYAZABP-CUYPBFMZSA-N. The full InChI is InChI=1S/C40H51NO3/c1-10-21-41-29-14-12-11-13-25(29)26-23-38(6)31(35(2,3)33(26)41)15-16-40(8)32(38)30(42)22-27-28-24-37(5,34(43)44-9)18-17-36(28,4)19-20-39(27,40)7/h1,11-14,22,28,31-32H,15-21,23-24H2,2-9H3/t28-,31-,32+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate?
methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate has a molecular weight of 593.85 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,14R,17R,18S,21S,24S,26R)-2,13,13,17,18,21,24-heptamethyl-29-oxo-11-prop-2-ynyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-24-carboxylate is sourced from PubChem (CID 171383197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).