[(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

C38H62O3 — CID 176948443

IUPAC[(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
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(OC(=O)OC5CC/C=C\CCC5)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C38H62O3/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/h8-9,17,26-28,30-35H,7,10-16,18-25H2,1-6H3/b9-8-/t27-,28-,30?,31?,32+,33-,34?,35?,37+,38-/m1/s1
InChIKeyBLDGOJOHZQVNSD-XNAVWCHCSA-N
MW566.91 g/mol
LogP11.07
Rot. Bonds8

About [(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

[(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 (PubChem CID 176948443) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176948443
Molecular FormulaC38H62O3
Molecular Weight566.91 g/mol
Exact Mass566.47
IUPAC Name[(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
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(OC(=O)OC5CC/C=C\CCC5)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C38H62O3/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/h8-9,17,26-28,30-35H,7,10-16,18-25H2,1-6H3/b9-8-/t27-,28-,30?,31?,32+,33-,34?,35?,37+,38-/m1/s1
InChIKeyBLDGOJOHZQVNSD-XNAVWCHCSA-N
XLogP11.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 511.07
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] [(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 with MolForge

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Related Compounds

[(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
[(3S,8R,9S,10R,13R,14R,17S)-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] acetate
CID 162869059
[(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
[17-(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] tricosanoate
CID 14486668
[17-(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] tetracosanoate
CID 14486670
[(3S,8R,9S,10R,13R,14R,17S)-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] hexadecanoate
CID 162846947
O-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-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]] N-ethylcarbamothioate
CID 99571942
[(3S,8S,9S,10R,13R,14S)-17-[(2R)-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] N-(2-amino-2-methylpropyl)carbamate
CID 169146283
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59821513
tert-butyl N-[1-[[(3S,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]oxycarbonylamino]-2-methylpropan-2-yl]carbamate
CID 169146347
3-[10-azaniumyldecyl-[[(3S,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]oxycarbonyl]amino]propylazanium
CID 176836455
[(3S,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] N,N-bis(6-aminohexyl)carbamate;dihydrochloride
CID 169146464

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(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] [(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?
The InChIKey is BLDGOJOHZQVNSD-XNAVWCHCSA-N. The full InChI is InChI=1S/C38H62O3/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/h8-9,17,26-28,30-35H,7,10-16,18-25H2,1-6H3/b9-8-/t27-,28-,30?,31?,32+,33-,34?,35?,37+,38-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 566.91 g/mol, XLogP of 11.07, 8 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] [(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 is sourced from PubChem (CID 176948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).