(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C27H29N3O4S — CID 58362742

IUPAC(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)[C@@]1(O)C(=O)Nc1nc2cccnc2s1
InChIInChI=1S/C27H29N3O4S/c1-14-11-18-17-7-6-15-12-16(31)8-9-25(15,2)21(17)20(32)13-26(18,3)27(14,34)23(33)30-24-29-19-5-4-10-28-22(19)35-24/h4-5,8-10,12,14,17-18,21,34H,6-7,11,13H2,1-3H3,(H,29,30,33)/t14-,17?,18?,21?,25?,26?,27+/m1/s1
InChIKeyLSKMHAKSYNYDNU-NVRIZZQGSA-N
MW491.61 g/mol
LogP4.09
Rot. Bonds2

About (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 58362742) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID58362742
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)[C@@]1(O)C(=O)Nc1nc2cccnc2s1
InChIInChI=1S/C27H29N3O4S/c1-14-11-18-17-7-6-15-12-16(31)8-9-25(15,2)21(17)20(32)13-26(18,3)27(14,34)23(33)30-24-29-19-5-4-10-28-22(19)35-24/h4-5,8-10,12,14,17-18,21,34H,6-7,11,13H2,1-3H3,(H,29,30,33)/t14-,17?,18?,21?,25?,26?,27+/m1/s1
InChIKeyLSKMHAKSYNYDNU-NVRIZZQGSA-N
XLogP4.09
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 58362969
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581768
(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58362837
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57398379
(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 173468187
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
CID 3542630
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945
N-([1,3]thiazolo[5,4-b]pyridin-2-yl)cyclopentanecarboxamide
CID 56592947

Frequently Asked Questions

What is the IUPAC name of (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 58362742) is (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)[C@@]1(O)C(=O)Nc1nc2cccnc2s1.
What is the InChIKey of (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is LSKMHAKSYNYDNU-NVRIZZQGSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-14-11-18-17-7-6-15-12-16(31)8-9-25(15,2)21(17)20(32)13-26(18,3)27(14,34)23(33)30-24-29-19-5-4-10-28-22(19)35-24/h4-5,8-10,12,14,17-18,21,34H,6-7,11,13H2,1-3H3,(H,29,30,33)/t14-,17?,18?,21?,25?,26?,27+/m1/s1.
What are the key properties of (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 58362742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).