5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C30H44N2O7 — CID 58572327

IUPAC5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCON(C1OC[C@H](N)[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/C30H44N2O7/c1-28-11-8-19(32(37-3)27-26(35)25(34)23(31)16-39-27)14-18(28)5-6-22-21(28)9-12-29(2)20(10-13-30(22,29)36)17-4-7-24(33)38-15-17/h4,7,14-15,19-23,25-27,34-36H,5-6,8-13,16,31H2,1-3H3/t19-,20+,21?,22?,23-,25-,26-,27?,28-,29+,30-/m0/s1
InChIKeyXKYJUOLWMPMDDY-UHAVBYRQSA-N
MW544.69 g/mol
LogP2.44
Rot. Bonds4

About 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 58572327) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID58572327
Molecular FormulaC30H44N2O7
Molecular Weight544.69 g/mol
Exact Mass544.31
IUPAC Name5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCON(C1OC[C@H](N)[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/C30H44N2O7/c1-28-11-8-19(32(37-3)27-26(35)25(34)23(31)16-39-27)14-18(28)5-6-22-21(28)9-12-29(2)20(10-13-30(22,29)36)17-4-7-24(33)38-15-17/h4,7,14-15,19-23,25-27,34-36H,5-6,8-13,16,31H2,1-3H3/t19-,20+,21?,22?,23-,25-,26-,27?,28-,29+,30-/m0/s1
InChIKeyXKYJUOLWMPMDDY-UHAVBYRQSA-N
XLogP2.44
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.44
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'}

Analyze 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 58572327) is 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is CON(C1OC[C@H](N)[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 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is XKYJUOLWMPMDDY-UHAVBYRQSA-N. The full InChI is InChI=1S/C30H44N2O7/c1-28-11-8-19(32(37-3)27-26(35)25(34)23(31)16-39-27)14-18(28)5-6-22-21(28)9-12-29(2)20(10-13-30(22,29)36)17-4-7-24(33)38-15-17/h4,7,14-15,19-23,25-27,34-36H,5-6,8-13,16,31H2,1-3H3/t19-,20+,21?,22?,23-,25-,26-,27?,28-,29+,30-/m0/s1.
What are the key properties of 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 544.69 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 58572327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).