[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C38H60O3 — CID 176948431

IUPAC[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)OC5CC/C=C\CCC5)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C38H60O3/c1-7-28(26(2)3)16-15-27(4)33-19-20-34-32-18-17-29-25-31(21-23-37(29,5)35(32)22-24-38(33,34)6)41-36(39)40-30-13-11-9-8-10-12-14-30/h8-9,15-17,26-28,30-35H,7,10-14,18-25H2,1-6H3/b9-8-,16-15+/t27-,28-,30?,31+,32+,33-,34?,35?,37+,38-/m1/s1
InChIKeySKQAIEVMZGAONB-NZSVYDKOSA-N
MW564.90 g/mol
LogP10.85
Rot. Bonds7

About [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 176948431) has the molecular formula C38H60O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Name[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID176948431
Molecular FormulaC38H60O3
Molecular Weight564.90 g/mol
Exact Mass564.45
IUPAC Name[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)OC5CC/C=C\CCC5)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C38H60O3/c1-7-28(26(2)3)16-15-27(4)33-19-20-34-32-18-17-29-25-31(21-23-37(29,5)35(32)22-24-38(33,34)6)41-36(39)40-30-13-11-9-8-10-12-14-30/h8-9,15-17,26-28,30-35H,7,10-14,18-25H2,1-6H3/b9-8-,16-15+/t27-,28-,30?,31+,32+,33-,34?,35?,37+,38-/m1/s1
InChIKeySKQAIEVMZGAONB-NZSVYDKOSA-N
XLogP10.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate with MolForge

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Related Compounds

[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 18652152
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91700844
[(4E)-cyclooct-4-en-1-yl] [(8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 176948443
[(4E)-cyclooct-4-en-1-yl] [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 176948505
(Z)-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid
CID 5381288
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-bromohexanoate
CID 67855560
2-[[(3S,10R,13R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 11442792
[(3R,8R,9R,10S,13R,14R,17R)-17-[(Z,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 163191315
(3R,8S,9S,10R,13R,14S,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124917392

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 176948431) is [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)OC5CC/C=C\CCC5)CC[C@]4(C)C3CC[C@@]21C)C(C)C.
What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is SKQAIEVMZGAONB-NZSVYDKOSA-N. The full InChI is InChI=1S/C38H60O3/c1-7-28(26(2)3)16-15-27(4)33-19-20-34-32-18-17-29-25-31(21-23-37(29,5)35(32)22-24-38(33,34)6)41-36(39)40-30-13-11-9-8-10-12-14-30/h8-9,15-17,26-28,30-35H,7,10-14,18-25H2,1-6H3/b9-8-,16-15+/t27-,28-,30?,31+,32+,33-,34?,35?,37+,38-/m1/s1.
What are the key properties of [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
[(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 564.90 g/mol, XLogP of 10.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-cyclooct-4-en-1-yl] [(3S,8S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 176948431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).