CID 157315743

C52H87B12O4- — CID 157315743

IUPAC—
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC1(O)CC1)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[B]B([B])B(B([B])[B])B([B])[B].[B][BH3-]
InChIInChI=1S/2C26H42O2.B10.B2H3/c1-17(8-13-26(28)14-15-26)21-6-7-22-20-5-4-18-16-19(27)9-11-24(18,2)23(20)10-12-25(21,22)3;1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25;1-7(2)10(8(3)4)9(5)6;1-2/h4,17,19-23,27-28H,5-16H2,1-3H3;7,17-18,20-23H,6,8-16H2,1-5H3;;1H3/q;;;-1/t17-,19+,20?,21-,22?,23?,24+,25-;17?,18-,20?,21-,22?,23?,25+,26-;;/m11../s1
InChIKeyDUVIJSGRJRMCAP-VDFTXFOBSA-N
MW906.01 g/mol
LogP7.29
Rot. Bonds11

About CID 157315743

CID 157315743 (PubChem CID 157315743) has the molecular formula C52H87B12O4- and a molecular weight of 906.01 g/mol.

Molecular Properties

Compound NameCID 157315743
PubChem CID157315743
Molecular FormulaC52H87B12O4-
Molecular Weight906.01 g/mol
Exact Mass907.77
IUPAC Name—
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC1(O)CC1)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[B]B([B])B(B([B])[B])B([B])[B].[B][BH3-]
InChIInChI=1S/2C26H42O2.B10.B2H3/c1-17(8-13-26(28)14-15-26)21-6-7-22-20-5-4-18-16-19(27)9-11-24(18,2)23(20)10-12-25(21,22)3;1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25;1-7(2)10(8(3)4)9(5)6;1-2/h4,17,19-23,27-28H,5-16H2,1-3H3;7,17-18,20-23H,6,8-16H2,1-5H3;;1H3/q;;;-1/t17-,19+,20?,21-,22?,23?,24+,25-;17?,18-,20?,21-,22?,23?,25+,26-;;/m11../s1
InChIKeyDUVIJSGRJRMCAP-VDFTXFOBSA-N
XLogP7.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11875337
methyl (4R)-4-[(3S,8S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 144728985
methyl (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 69410887
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
(4R)-4-[(3S,8S,9S,10R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170370516
(4S)-4-[(3S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11900318
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hex-5-yn-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 161272042
decyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141004354
(6R)-6-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 125031724
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 175938369
methyl (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
CID 53244053

Frequently Asked Questions

What is the IUPAC name of CID 157315743?
The IUPAC name of CID 157315743 (CID 157315743) is not available.
What is the SMILES notation for CID 157315743?
The canonical SMILES for CID 157315743 is COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC1(O)CC1)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[B]B([B])B(B([B])[B])B([B])[B].[B][BH3-].
What is the InChIKey of CID 157315743?
The InChIKey is DUVIJSGRJRMCAP-VDFTXFOBSA-N. The full InChI is InChI=1S/2C26H42O2.B10.B2H3/c1-17(8-13-26(28)14-15-26)21-6-7-22-20-5-4-18-16-19(27)9-11-24(18,2)23(20)10-12-25(21,22)3;1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25;1-7(2)10(8(3)4)9(5)6;1-2/h4,17,19-23,27-28H,5-16H2,1-3H3;7,17-18,20-23H,6,8-16H2,1-5H3;;1H3/q;;;-1/t17-,19+,20?,21-,22?,23?,24+,25-;17?,18-,20?,21-,22?,23?,25+,26-;;/m11../s1.
What are the key properties of CID 157315743?
CID 157315743 has a molecular weight of 906.01 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157315743 is sourced from PubChem (CID 157315743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).