CID 166501014

C29H39NOPS3- — CID 166501014

IUPAC—
SMILESC[C@H](CSc1nc2ccccc2s1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[SH-]#P)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H39NOPS3/c1-18(17-33-27-30-25-6-4-5-7-26(25)34-27)22-10-11-23-21-9-8-19-16-20(31-35-32)12-14-28(19,2)24(21)13-15-29(22,23)3/h4-8,18,20-24,35H,9-17H2,1-3H3/q-1/t18-,20+,21+,22-,23+,24+,28+,29-/m1/s1
InChIKeyKCVIOALWBSOCHP-CAXKEKIMSA-N
MW544.81 g/mol
LogP9.04
Rot. Bonds5

About CID 166501014

CID 166501014 (PubChem CID 166501014) has the molecular formula C29H39NOPS3- and a molecular weight of 544.81 g/mol.

Molecular Properties

Compound NameCID 166501014
PubChem CID166501014
Molecular FormulaC29H39NOPS3-
Molecular Weight544.81 g/mol
Exact Mass544.19
IUPAC Name—
SMILESC[C@H](CSc1nc2ccccc2s1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[SH-]#P)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H39NOPS3/c1-18(17-33-27-30-25-6-4-5-7-26(25)34-27)22-10-11-23-21-9-8-19-16-20(31-35-32)12-14-28(19,2)24(21)13-15-29(22,23)3/h4-8,18,20-24,35H,9-17H2,1-3H3/q-1/t18-,20+,21+,22-,23+,24+,28+,29-/m1/s1
InChIKeyKCVIOALWBSOCHP-CAXKEKIMSA-N
XLogP9.04
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572671
(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145230631
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 11757586
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
CID 11398283
3,3-dimethylbut-1-ene;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,5-dimethylhex-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]sulfonyl-1,3-benzothiazole
CID 167595496
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669

Frequently Asked Questions

What is the IUPAC name of CID 166501014?
The IUPAC name of CID 166501014 (CID 166501014) is not available.
What is the SMILES notation for CID 166501014?
The canonical SMILES for CID 166501014 is C[C@H](CSc1nc2ccccc2s1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[SH-]#P)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of CID 166501014?
The InChIKey is KCVIOALWBSOCHP-CAXKEKIMSA-N. The full InChI is InChI=1S/C29H39NOPS3/c1-18(17-33-27-30-25-6-4-5-7-26(25)34-27)22-10-11-23-21-9-8-19-16-20(31-35-32)12-14-28(19,2)24(21)13-15-29(22,23)3/h4-8,18,20-24,35H,9-17H2,1-3H3/q-1/t18-,20+,21+,22-,23+,24+,28+,29-/m1/s1.
What are the key properties of CID 166501014?
CID 166501014 has a molecular weight of 544.81 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166501014 is sourced from PubChem (CID 166501014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).