[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate

C27H43NO3 — CID 168849554

IUPAC[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H43NO3/c1-4-5-6-7-8-17-28-25(30)31-24-12-11-22-21-10-9-19-18-20(29)13-15-26(19,2)23(21)14-16-27(22,24)3/h18,21-24H,4-17H2,1-3H3,(H,28,30)/t21?,22?,23?,24-,26-,27-/m0/s1
InChIKeyRGBKDAUGUCKEKG-MXKDRNNCSA-N
MW429.65 g/mol
LogP6.58
Rot. Bonds7

About [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate

[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate (PubChem CID 168849554) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
PubChem CID168849554
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H43NO3/c1-4-5-6-7-8-17-28-25(30)31-24-12-11-22-21-10-9-19-18-20(29)13-15-26(19,2)23(21)14-16-27(22,24)3/h18,21-24H,4-17H2,1-3H3,(H,28,30)/t21?,22?,23?,24-,26-,27-/m0/s1
InChIKeyRGBKDAUGUCKEKG-MXKDRNNCSA-N
XLogP6.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate with MolForge

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Related Compounds

[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
CID 90233650
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70630904
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 174470610

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate?
The IUPAC name of [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate (CID 168849554) is [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate.
What is the SMILES notation for [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate?
The canonical SMILES for [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate is CCCCCCCNC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate?
The InChIKey is RGBKDAUGUCKEKG-MXKDRNNCSA-N. The full InChI is InChI=1S/C27H43NO3/c1-4-5-6-7-8-17-28-25(30)31-24-12-11-22-21-10-9-19-18-20(29)13-15-26(19,2)23(21)14-16-27(22,24)3/h18,21-24H,4-17H2,1-3H3,(H,28,30)/t21?,22?,23?,24-,26-,27-/m0/s1.
What are the key properties of [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate?
[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate has a molecular weight of 429.65 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate is sourced from PubChem (CID 168849554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).