[(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

C42H72O5 — CID 10349368

IUPAC[(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
SMILESCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC=C3[C@@H]2CC[C@@]2(C)[C@H](C4CO[C@@H](C(C)(C)O)[C@H](O)C4)CC[C@]32C)C1(C)C
InChIInChI=1S/C42H72O5/c1-9-10-11-12-13-14-15-16-17-18-36(44)47-35-23-24-40(6)31-22-26-41(7)30(29-27-33(43)37(46-28-29)39(4,5)45)21-25-42(41,8)32(31)19-20-34(40)38(35,2)3/h19,29-31,33-35,37,43,45H,9-18,20-28H2,1-8H3/t29?,30-,31-,33+,34?,35-,37+,40+,41-,42+/m0/s1
InChIKeyYUMGHIRDLCZFML-GYSXPBSASA-N
MW657.03 g/mol
LogP9.96
Rot. Bonds13

About [(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

[(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 (PubChem CID 10349368) has the molecular formula C42H72O5 and a molecular weight of 657.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10349368
Molecular FormulaC42H72O5
Molecular Weight657.03 g/mol
Exact Mass656.54
IUPAC Name[(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
SMILESCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC=C3[C@@H]2CC[C@@]2(C)[C@H](C4CO[C@@H](C(C)(C)O)[C@H](O)C4)CC[C@]32C)C1(C)C
InChIInChI=1S/C42H72O5/c1-9-10-11-12-13-14-15-16-17-18-36(44)47-35-23-24-40(6)31-22-26-41(7)30(29-27-33(43)37(46-28-29)39(4,5)45)21-25-42(41,8)32(31)19-20-34(40)38(35,2)3/h19,29-31,33-35,37,43,45H,9-18,20-28H2,1-8H3/t29?,30-,31-,33+,34?,35-,37+,40+,41-,42+/m0/s1
InChIKeyYUMGHIRDLCZFML-GYSXPBSASA-N
XLogP9.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(5R,9R,10R,13S,14S,17S)-17-[(3S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154790382
[(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate
CID 102272862
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tetracosanoate
CID 102058237
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] docosanoate
CID 162933013
(10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate
CID 162981237
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexanoate
CID 162891380
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] decanoate
CID 102145946
[(3S,6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate
CID 10032065
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate
CID 74369062
[(10R,13S,14S)-17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-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] acetate
CID 146158226
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-hexadec-9-enoate
CID 101341911
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexanoate
CID 101117115

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC=C3[C@@H]2CC[C@@]2(C)[C@H](C4CO[C@@H](C(C)(C)O)[C@H](O)C4)CC[C@]32C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is YUMGHIRDLCZFML-GYSXPBSASA-N. The full InChI is InChI=1S/C42H72O5/c1-9-10-11-12-13-14-15-16-17-18-36(44)47-35-23-24-40(6)31-22-26-41(7)30(29-27-33(43)37(46-28-29)39(4,5)45)21-25-42(41,8)32(31)19-20-34(40)38(35,2)3/h19,29-31,33-35,37,43,45H,9-18,20-28H2,1-8H3/t29?,30-,31-,33+,34?,35-,37+,40+,41-,42+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 657.03 g/mol, XLogP of 9.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10349368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).