[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate

C29H41NO6 — CID 78023242

IUPAC[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate
SMILESCC12CCC(OC(=O)N3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C29H41NO6/c1-27-10-7-21(36-26(32)30-13-15-34-16-14-30)17-20(27)4-5-24-23(27)8-11-28(2)22(9-12-29(24,28)33)19-3-6-25(31)35-18-19/h3,6,18,20-24,33H,4-5,7-17H2,1-2H3
InChIKeyVWJZDQJMQDUQMB-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.72
Rot. Bonds2

About [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate (PubChem CID 78023242) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate
PubChem CID78023242
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate
SMILESCC12CCC(OC(=O)N3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C29H41NO6/c1-27-10-7-21(36-26(32)30-13-15-34-16-14-30)17-20(27)4-5-24-23(27)8-11-28(2)22(9-12-29(24,28)33)19-3-6-25(31)35-18-19/h3,6,18,20-24,33H,4-5,7-17H2,1-2H3
InChIKeyVWJZDQJMQDUQMB-UHFFFAOYSA-N
XLogP4.72
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-ethoxy-2-oxoacetyl)piperazine-1-carboxylate
CID 77136491
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate
CID 162139936
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(benzylcarbamoyl)piperazine-1-carboxylate
CID 77137567
N-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]morpholine-4-carboxamide
CID 123939446
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate
CID 66548518
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 53308212
sodium [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 86278241
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate;methane;2-methylpropanoic acid
CID 167701878

Frequently Asked Questions

What is the IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate?
The IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate (CID 78023242) is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate is CC12CCC(OC(=O)N3CCOCC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O.
What is the InChIKey of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate?
The InChIKey is VWJZDQJMQDUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-27-10-7-21(36-26(32)30-13-15-34-16-14-30)17-20(27)4-5-24-23(27)8-11-28(2)22(9-12-29(24,28)33)19-3-6-25(31)35-18-19/h3,6,18,20-24,33H,4-5,7-17H2,1-2H3.
What are the key properties of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate?
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 78023242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).