(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C44H63N7O3S — CID 155308422

IUPAC(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCN(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C44H63N7O3S/c1-29-28-50(22-6-5-7-25-54-38-11-10-35-34-9-8-30-26-31(52)12-16-42(30,2)36(34)13-17-43(35,38)3)23-24-51(29)39-27-37(44(18-19-44)55(4,45)53)48-41(49-39)33-15-21-47-40-32(33)14-20-46-40/h14-15,20-21,27,29-30,34-36,38,45H,5-13,16-19,22-26,28H2,1-4H3,(H,46,47)/t29-,30+,34+,35+,36+,38+,42+,43+,55?/m1/s1
InChIKeyPKEVWZPNZFBBKK-LDFMCBSPSA-N
MW770.10 g/mol
LogP8.36
Rot. Bonds11

About (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155308422) has the molecular formula C44H63N7O3S and a molecular weight of 770.10 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID155308422
Molecular FormulaC44H63N7O3S
Molecular Weight770.10 g/mol
Exact Mass769.47
IUPAC Name(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCN(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C44H63N7O3S/c1-29-28-50(22-6-5-7-25-54-38-11-10-35-34-9-8-30-26-31(52)12-16-42(30,2)36(34)13-17-43(35,38)3)23-24-51(29)39-27-37(44(18-19-44)55(4,45)53)48-41(49-39)33-15-21-47-40-32(33)14-20-46-40/h14-15,20-21,27,29-30,34-36,38,45H,5-13,16-19,22-26,28H2,1-4H3,(H,46,47)/t29-,30+,34+,35+,36+,38+,42+,43+,55?/m1/s1
InChIKeyPKEVWZPNZFBBKK-LDFMCBSPSA-N
XLogP8.36
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.10
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 155308422) is (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is [H]N=S(C)(=O)C1(c2cc(N3CCN(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PKEVWZPNZFBBKK-LDFMCBSPSA-N. The full InChI is InChI=1S/C44H63N7O3S/c1-29-28-50(22-6-5-7-25-54-38-11-10-35-34-9-8-30-26-31(52)12-16-42(30,2)36(34)13-17-43(35,38)3)23-24-51(29)39-27-37(44(18-19-44)55(4,45)53)48-41(49-39)33-15-21-47-40-32(33)14-20-46-40/h14-15,20-21,27,29-30,34-36,38,45H,5-13,16-19,22-26,28H2,1-4H3,(H,46,47)/t29-,30+,34+,35+,36+,38+,42+,43+,55?/m1/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 770.10 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155308422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).