methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

C31H50O3 — CID 91252302

IUPACmethyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(O)CC[C@@]2(C)C1CC[C@@]1(C)C2CCC2C(=C(C)CCC=C(C)C)CC[C@@]21C
InChIInChI=1S/C31H50O3/c1-20(2)10-9-11-21(3)22-14-18-29(5)23(22)12-13-24-28(4)17-16-26(32)31(7,27(33)34-8)25(28)15-19-30(24,29)6/h10,23-26,32H,9,11-19H2,1-8H3/t23?,24?,25?,26?,28-,29+,30+,31-/m1/s1
InChIKeyGPOBHCDLMTXXLW-ULKOYVLRSA-N
MW470.74 g/mol
LogP7.63
Rot. Bonds4

About methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 91252302) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
PubChem CID91252302
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Namemethyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(O)CC[C@@]2(C)C1CC[C@@]1(C)C2CCC2C(=C(C)CCC=C(C)C)CC[C@@]21C
InChIInChI=1S/C31H50O3/c1-20(2)10-9-11-21(3)22-14-18-29(5)23(22)12-13-24-28(4)17-16-26(32)31(7,27(33)34-8)25(28)15-19-30(24,29)6/h10,23-26,32H,9,11-19H2,1-8H3/t23?,24?,25?,26?,28-,29+,30+,31-/m1/s1
InChIKeyGPOBHCDLMTXXLW-ULKOYVLRSA-N
XLogP7.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate with MolForge

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Related Compounds

(5R,8S,9S,10R,13S,14S,17E)-4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 69494679
(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 139585223
methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 14137330
methyl (3S,6S,7R,8S,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 163006889
methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 91895436
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
CID 101495238
(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 142097908
methyl (3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10117723
2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 171148461
(3R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162912809
(2E)-2-[(4S,5S,8S,9S,10S,13R,14S)-16-acetyloxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 154812627

Frequently Asked Questions

What is the IUPAC name of methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The IUPAC name of methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (CID 91252302) is methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The canonical SMILES for methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is COC(=O)[C@@]1(C)C(O)CC[C@@]2(C)C1CC[C@@]1(C)C2CCC2C(=C(C)CCC=C(C)C)CC[C@@]21C.
What is the InChIKey of methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The InChIKey is GPOBHCDLMTXXLW-ULKOYVLRSA-N. The full InChI is InChI=1S/C31H50O3/c1-20(2)10-9-11-21(3)22-14-18-29(5)23(22)12-13-24-28(4)17-16-26(32)31(7,27(33)34-8)25(28)15-19-30(24,29)6/h10,23-26,32H,9,11-19H2,1-8H3/t23?,24?,25?,26?,28-,29+,30+,31-/m1/s1.
What are the key properties of methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 470.74 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,8S,10R,14S)-3-hydroxy-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 91252302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).