N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide

C32H43F3N2O8 — CID 58572352

IUPACN-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCON(C1OC[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O)[C@@H]1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1
InChIInChI=1S/C32H43F3N2O8/c1-29-11-8-19(37(43-3)27-26(40)25(39)23(16-45-27)36-28(41)32(33,34)35)14-18(29)5-6-22-21(29)9-12-30(2)20(10-13-31(22,30)42)17-4-7-24(38)44-15-17/h4,7,14-15,19-23,25-27,39-40,42H,5-6,8-13,16H2,1-3H3,(H,36,41)/t19-,20+,21?,22?,23-,25-,26-,27?,29-,30+,31-/m0/s1
InChIKeyUJPDHXNIXGPIRQ-NGGXAYBHSA-N
MW640.70 g/mol
LogP3.16
Rot. Bonds5

About N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 58572352) has the molecular formula C32H43F3N2O8 and a molecular weight of 640.70 g/mol. Its IUPAC name is N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID58572352
Molecular FormulaC32H43F3N2O8
Molecular Weight640.70 g/mol
Exact Mass640.30
IUPAC NameN-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCON(C1OC[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O)[C@@H]1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1
InChIInChI=1S/C32H43F3N2O8/c1-29-11-8-19(37(43-3)27-26(40)25(39)23(16-45-27)36-28(41)32(33,34)35)14-18(29)5-6-22-21(29)9-12-30(2)20(10-13-31(22,30)42)17-4-7-24(38)44-15-17/h4,7,14-15,19-23,25-27,39-40,42H,5-6,8-13,16H2,1-3H3,(H,36,41)/t19-,20+,21?,22?,23-,25-,26-,27?,29-,30+,31-/m0/s1
InChIKeyUJPDHXNIXGPIRQ-NGGXAYBHSA-N
XLogP3.16
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.70
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide (CID 58572352) is N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide is CON(C1OC[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O)[C@@H]1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1.
What is the InChIKey of N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UJPDHXNIXGPIRQ-NGGXAYBHSA-N. The full InChI is InChI=1S/C32H43F3N2O8/c1-29-11-8-19(37(43-3)27-26(40)25(39)23(16-45-27)36-28(41)32(33,34)35)14-18(29)5-6-22-21(29)9-12-30(2)20(10-13-31(22,30)42)17-4-7-24(38)44-15-17/h4,7,14-15,19-23,25-27,39-40,42H,5-6,8-13,16H2,1-3H3,(H,36,41)/t19-,20+,21?,22?,23-,25-,26-,27?,29-,30+,31-/m0/s1.
What are the key properties of N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 640.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58572352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).