(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde

C29H40O5 — CID 59725640

IUPAC(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(C=O)CC3C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C29H40O5/c1-29-13-12-22-21-9-8-20(33-27-6-2-4-14-31-27)17-23(21)19(18-30)16-24(22)25(29)10-11-26(29)34-28-7-3-5-15-32-28/h8-9,17-19,22,24-28H,2-7,10-16H2,1H3/t19?,22?,24?,25?,26-,27?,28?,29-/m0/s1
InChIKeyFXYHLWLBGDIBGL-PARDGGEFSA-N
MW468.63 g/mol
LogP6.10
Rot. Bonds5

About (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde

(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde (PubChem CID 59725640) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde.

Molecular Properties

Compound Name(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
PubChem CID59725640
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(C=O)CC3C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C29H40O5/c1-29-13-12-22-21-9-8-20(33-27-6-2-4-14-31-27)17-23(21)19(18-30)16-24(22)25(29)10-11-26(29)34-28-7-3-5-15-32-28/h8-9,17-19,22,24-28H,2-7,10-16H2,1H3/t19?,22?,24?,25?,26-,27?,28?,29-/m0/s1
InChIKeyFXYHLWLBGDIBGL-PARDGGEFSA-N
XLogP6.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde with MolForge

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Related Compounds

(6R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2S)-oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 95162639
7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 118447780
(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10696544
(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 59403711
(7S,13S,17S)-7-[9-(4,4-difluorobutylsulfanyl)nonyl]-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 71021035
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
(2S,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572233
(2R,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572232
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 15542408
trimethyl-[[13-methyl-3,6-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 552535
2,2,2-trifluoro-N-methyl-N-[3-[4-[(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]acetamide
CID 10794657

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The IUPAC name of (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde (CID 59725640) is (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde.
What is the SMILES notation for (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The canonical SMILES for (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde is C[C@]12CCC3c4ccc(OC5CCCCO5)cc4C(C=O)CC3C1CC[C@@H]2OC1CCCCO1.
What is the InChIKey of (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The InChIKey is FXYHLWLBGDIBGL-PARDGGEFSA-N. The full InChI is InChI=1S/C29H40O5/c1-29-13-12-22-21-9-8-20(33-27-6-2-4-14-31-27)17-23(21)19(18-30)16-24(22)25(29)10-11-26(29)34-28-7-3-5-15-32-28/h8-9,17-19,22,24-28H,2-7,10-16H2,1H3/t19?,22?,24?,25?,26-,27?,28?,29-/m0/s1.
What are the key properties of (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde has a molecular weight of 468.63 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde is sourced from PubChem (CID 59725640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).