3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid

C36H60O5S2 — CID 174317935

IUPAC3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(OC(=O)CCSSCCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C36H60O5S2/c1-24(10-9-18-32(2,3)40)25-13-20-36(8)27-11-12-28-33(4,5)29(41-31(39)17-23-43-42-22-16-30(37)38)15-19-34(28,6)26(27)14-21-35(25,36)7/h11,24-26,28-29,40H,9-10,12-23H2,1-8H3,(H,37,38)/t24-,25-,26?,28+,29?,34-,35-,36+/m1/s1
InChIKeyLWYXRPSRLNOILQ-RZMDIVPUSA-N
MW637.00 g/mol
LogP9.33
Rot. Bonds13

About 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid

3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 174317935) has the molecular formula C36H60O5S2 and a molecular weight of 637.00 g/mol. Its IUPAC name is 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID174317935
Molecular FormulaC36H60O5S2
Molecular Weight637.00 g/mol
Exact Mass636.39
IUPAC Name3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(OC(=O)CCSSCCC(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C36H60O5S2/c1-24(10-9-18-32(2,3)40)25-13-20-36(8)27-11-12-28-33(4,5)29(41-31(39)17-23-43-42-22-16-30(37)38)15-19-34(28,6)26(27)14-21-35(25,36)7/h11,24-26,28-29,40H,9-10,12-23H2,1-8H3,(H,37,38)/t24-,25-,26?,28+,29?,34-,35-,36+/m1/s1
InChIKeyLWYXRPSRLNOILQ-RZMDIVPUSA-N
XLogP9.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.00
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
CID 174318211
[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177458818
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162854895
[(3S,9R,10R,13S,14S,17S)-17-[(5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 10349368
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid (CID 174317935) is 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(OC(=O)CCSSCCC(=O)O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is LWYXRPSRLNOILQ-RZMDIVPUSA-N. The full InChI is InChI=1S/C36H60O5S2/c1-24(10-9-18-32(2,3)40)25-13-20-36(8)27-11-12-28-33(4,5)29(41-31(39)17-23-43-42-22-16-30(37)38)15-19-34(28,6)26(27)14-21-35(25,36)7/h11,24-26,28-29,40H,9-10,12-23H2,1-8H3,(H,37,38)/t24-,25-,26?,28+,29?,34-,35-,36+/m1/s1.
What are the key properties of 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid?
3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 637.00 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 174317935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).