bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate

C62H106O4 — CID 175589724

IUPACbis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)CCC(=O)OC5CCCC6CC[C@@H]7[C@H](CC[C@]8(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]78)[C@]65C)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C62H106O4/c1-13-43(39(3)4)23-21-41(7)49-29-31-51-47-27-25-45-17-15-19-55(61(45,11)53(47)35-37-59(49,51)9)65-57(63)33-34-58(64)66-56-20-16-18-46-26-28-48-52-32-30-50(42(8)22-24-44(14-2)40(5)6)60(52,10)38-36-54(48)62(46,56)12/h39-56H,13-38H2,1-12H3/t41-,42-,43-,44-,45?,46?,47+,48+,49-,50-,51+,52+,53+,54+,55?,56?,59-,60-,61+,62+/m1/s1
InChIKeyACDYRHCLVLMWBK-SWUMWOHPSA-N
MW915.53 g/mol
LogP17.10
Rot. Bonds17

About bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate

bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate (PubChem CID 175589724) has the molecular formula C62H106O4 and a molecular weight of 915.53 g/mol. Its IUPAC name is bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate.

Molecular Properties

Compound Namebis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate
PubChem CID175589724
Molecular FormulaC62H106O4
Molecular Weight915.53 g/mol
Exact Mass914.81
IUPAC Namebis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)CCC(=O)OC5CCCC6CC[C@@H]7[C@H](CC[C@]8(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]78)[C@]65C)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C62H106O4/c1-13-43(39(3)4)23-21-41(7)49-29-31-51-47-27-25-45-17-15-19-55(61(45,11)53(47)35-37-59(49,51)9)65-57(63)33-34-58(64)66-56-20-16-18-46-26-28-48-52-32-30-50(42(8)22-24-44(14-2)40(5)6)60(52,10)38-36-54(48)62(46,56)12/h39-56H,13-38H2,1-12H3/t41-,42-,43-,44-,45?,46?,47+,48+,49-,50-,51+,52+,53+,54+,55?,56?,59-,60-,61+,62+/m1/s1
InChIKeyACDYRHCLVLMWBK-SWUMWOHPSA-N
XLogP17.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.53
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate with MolForge

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Related Compounds

[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-aminoacetate
CID 141355815
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837654
[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] pentanoate
CID 69168287
(8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 21119853
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] heptanoate
CID 154636508
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] heptanoate
CID 69168918
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837655
(10S,13S)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431250
(8R,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017207
[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxyacetate
CID 22967152
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 10941458
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 66930344

Frequently Asked Questions

What is the IUPAC name of bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate?
The IUPAC name of bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate (CID 175589724) is bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate.
What is the SMILES notation for bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate?
The canonical SMILES for bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(OC(=O)CCC(=O)OC5CCCC6CC[C@@H]7[C@H](CC[C@]8(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]78)[C@]65C)[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate?
The InChIKey is ACDYRHCLVLMWBK-SWUMWOHPSA-N. The full InChI is InChI=1S/C62H106O4/c1-13-43(39(3)4)23-21-41(7)49-29-31-51-47-27-25-45-17-15-19-55(61(45,11)53(47)35-37-59(49,51)9)65-57(63)33-34-58(64)66-56-20-16-18-46-26-28-48-52-32-30-50(42(8)22-24-44(14-2)40(5)6)60(52,10)38-36-54(48)62(46,56)12/h39-56H,13-38H2,1-12H3/t41-,42-,43-,44-,45?,46?,47+,48+,49-,50-,51+,52+,53+,54+,55?,56?,59-,60-,61+,62+/m1/s1.
What are the key properties of bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate?
bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate has a molecular weight of 915.53 g/mol, XLogP of 17.10, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] butanedioate is sourced from PubChem (CID 175589724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).