phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C31H51O2P — CID 67952926

IUPACphosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCC1=CC[C@]2(C)C3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)OP)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C31H51O2P/c1-19(2)21-12-16-31(26(32)33-34)18-17-29(7)22(25(21)31)9-10-24-28(6)14-11-20(3)27(4,5)23(28)13-15-30(24,29)8/h11,19,21-25H,9-10,12-18,34H2,1-8H3/t21-,22+,23-,24?,25+,28-,29+,30+,31-/m0/s1
InChIKeyYOUPXIZDLKMOJN-QXJWUSGLSA-N
MW486.72 g/mol
LogP8.61
Rot. Bonds2

About phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 67952926) has the molecular formula C31H51O2P and a molecular weight of 486.72 g/mol. Its IUPAC name is phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namephosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID67952926
Molecular FormulaC31H51O2P
Molecular Weight486.72 g/mol
Exact Mass486.36
IUPAC Namephosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILESCC1=CC[C@]2(C)C3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)OP)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C31H51O2P/c1-19(2)21-12-16-31(26(32)33-34)18-17-29(7)22(25(21)31)9-10-24-28(6)14-11-20(3)27(4,5)23(28)13-15-30(24,29)8/h11,19,21-25H,9-10,12-18,34H2,1-8H3/t21-,22+,23-,24?,25+,28-,29+,30+,31-/m0/s1
InChIKeyYOUPXIZDLKMOJN-QXJWUSGLSA-N
XLogP8.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

phosphanyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90334183
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67775364
2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide
CID 88530755
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54760692
benzyl (2R,17R,18R,21S,24S)-2,13,13,17,18-pentamethyl-24-propan-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylate
CID 11527388
4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123607624
1-[3-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54763947

Frequently Asked Questions

What is the IUPAC name of phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 67952926) is phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is CC1=CC[C@]2(C)C3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)OP)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is YOUPXIZDLKMOJN-QXJWUSGLSA-N. The full InChI is InChI=1S/C31H51O2P/c1-19(2)21-12-16-31(26(32)33-34)18-17-29(7)22(25(21)31)9-10-24-28(6)14-11-20(3)27(4,5)23(28)13-15-30(24,29)8/h11,19,21-25H,9-10,12-18,34H2,1-8H3/t21-,22+,23-,24?,25+,28-,29+,30+,31-/m0/s1.
What are the key properties of phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?
phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 486.72 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 67952926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).