(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol

C28H45NO3 — CID 162999943

IUPAC(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol
SMILESC=C(CC[C@H](C)[C@H]1CC(O)(O)N=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C28H45NO3/c1-17(2)18(3)7-8-19(4)24-16-28(31,32)29-25-22-10-9-20-15-21(30)11-13-26(20,5)23(22)12-14-27(24,25)6/h17,19-21,24,30-32H,3,7-16H2,1-2,4-6H3/t19-,20-,21-,24+,26-,27+/m0/s1
InChIKeyYVHRZITXBSARTE-QFLHOHNESA-N
MW443.67 g/mol
LogP5.77
Rot. Bonds5

About (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol

(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol (PubChem CID 162999943) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol.

Molecular Properties

Compound Name(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol
PubChem CID162999943
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Name(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol
SMILESC=C(CC[C@H](C)[C@H]1CC(O)(O)N=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C28H45NO3/c1-17(2)18(3)7-8-19(4)24-16-28(31,32)29-25-22-10-9-20-15-21(30)11-13-26(20,5)23(22)12-14-27(24,25)6/h17,19-21,24,30-32H,3,7-16H2,1-2,4-6H3/t19-,20-,21-,24+,26-,27+/m0/s1
InChIKeyYVHRZITXBSARTE-QFLHOHNESA-N
XLogP5.77
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol with MolForge

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Related Compounds

(1R,6aS,8S,10aS,12aR)-8-hydroxy-10a,12a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinolin-3-one
CID 162913237
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
10,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 633909
(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428656
(3S,5R,10S,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 50908589
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118201092
(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284136
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
(10S,13R,17R)-10,13-dimethyl-17-[(2S)-pent-3-yn-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141005131
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163103978

Frequently Asked Questions

What is the IUPAC name of (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol?
The IUPAC name of (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol (CID 162999943) is (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol.
What is the SMILES notation for (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol?
The canonical SMILES for (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol is C=C(CC[C@H](C)[C@H]1CC(O)(O)N=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C.
What is the InChIKey of (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol?
The InChIKey is YVHRZITXBSARTE-QFLHOHNESA-N. The full InChI is InChI=1S/C28H45NO3/c1-17(2)18(3)7-8-19(4)24-16-28(31,32)29-25-22-10-9-20-15-21(30)11-13-26(20,5)23(22)12-14-27(24,25)6/h17,19-21,24,30-32H,3,7-16H2,1-2,4-6H3/t19-,20-,21-,24+,26-,27+/m0/s1.
What are the key properties of (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol?
(1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol has a molecular weight of 443.67 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinoline-3,3,8-triol is sourced from PubChem (CID 162999943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).