(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C32H48N4O — CID 10164225

IUPAC(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CN1CCN(c2ncccn2)CC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H48N4O/c1-22(21-35-17-19-36(20-18-35)29-33-15-6-16-34-29)24-8-9-25-23-7-10-27-30(2,3)28(37)12-14-32(27,5)26(23)11-13-31(24,25)4/h6,9,15-16,22,24,27-28,37H,7-8,10-14,17-21H2,1-5H3/t22-,24+,27-,28-,31+,32+/m0/s1
InChIKeyGKBHGYCSYJXRHT-QXPUGNAASA-N
MW504.76 g/mol
LogP5.87
Rot. Bonds4

About (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 10164225) has the molecular formula C32H48N4O and a molecular weight of 504.76 g/mol. Its IUPAC name is (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID10164225
Molecular FormulaC32H48N4O
Molecular Weight504.76 g/mol
Exact Mass504.38
IUPAC Name(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](CN1CCN(c2ncccn2)CC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H48N4O/c1-22(21-35-17-19-36(20-18-35)29-33-15-6-16-34-29)24-8-9-25-23-7-10-27-30(2,3)28(37)12-14-32(27,5)26(23)11-13-31(24,25)4/h6,9,15-16,22,24,27-28,37H,7-8,10-14,17-21H2,1-5H3/t22-,24+,27-,28-,31+,32+/m0/s1
InChIKeyGKBHGYCSYJXRHT-QXPUGNAASA-N
XLogP5.87
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(5S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 174438954
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3-piperidin-4-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
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8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
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3-piperidin-3-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
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(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 10164225) is (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@@H](CN1CCN(c2ncccn2)CC1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GKBHGYCSYJXRHT-QXPUGNAASA-N. The full InChI is InChI=1S/C32H48N4O/c1-22(21-35-17-19-36(20-18-35)29-33-15-6-16-34-29)24-8-9-25-23-7-10-27-30(2,3)28(37)12-14-32(27,5)26(23)11-13-31(24,25)4/h6,9,15-16,22,24,27-28,37H,7-8,10-14,17-21H2,1-5H3/t22-,24+,27-,28-,31+,32+/m0/s1.
What are the key properties of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 504.76 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10164225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).