methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate

C34H48N2O6S — CID 171662250

IUPACmethyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C[C@@H](S)c6c(cc(O)c(O)c6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)COC1
InChIInChI=1S/C34H48N2O6S/c1-19-25-20(14-21(37)26(19)38)31(4)11-13-33(6)24-16-30(3,35-28(40)36-34(17-42-18-34)27(39)41-7)10-8-29(24,2)9-12-32(33,5)23(31)15-22(25)43/h14-15,22,24,37-38,43H,8-13,16-18H2,1-7H3,(H2,35,36,40)/t22-,24-,29-,30-,31+,32-,33+/m1/s1
InChIKeyRJIILYSCEMGJAE-KCDRTPKXSA-N
MW612.83 g/mol
LogP5.98
Rot. Bonds3

About methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate

methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate (PubChem CID 171662250) has the molecular formula C34H48N2O6S and a molecular weight of 612.83 g/mol. Its IUPAC name is methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate
PubChem CID171662250
Molecular FormulaC34H48N2O6S
Molecular Weight612.83 g/mol
Exact Mass612.32
IUPAC Namemethyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C[C@@H](S)c6c(cc(O)c(O)c6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)COC1
InChIInChI=1S/C34H48N2O6S/c1-19-25-20(14-21(37)26(19)38)31(4)11-13-33(6)24-16-30(3,35-28(40)36-34(17-42-18-34)27(39)41-7)10-8-29(24,2)9-12-32(33,5)23(31)15-22(25)43/h14-15,22,24,37-38,43H,8-13,16-18H2,1-7H3,(H2,35,36,40)/t22-,24-,29-,30-,31+,32-,33+/m1/s1
InChIKeyRJIILYSCEMGJAE-KCDRTPKXSA-N
XLogP5.98
TPSA117.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate with MolForge

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Related Compounds

(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
CID 59546534
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-(5-methyl-1H-indol-3-yl)-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 153446226
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 163966703
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-(7-methyl-1H-indol-3-yl)-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 138623489
(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 138623630
(2R,4aS,6aR,6aS,8R,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 153446221
(2R,4aS,6aR,6aS,14aS,14bR)-8-diethoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-diphenoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-di(propan-2-yloxy)phosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 158468613
methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate
CID 166449406

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate (CID 171662250) is methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate is COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=C[C@@H](S)c6c(cc(O)c(O)c6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)COC1.
What is the InChIKey of methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate?
The InChIKey is RJIILYSCEMGJAE-KCDRTPKXSA-N. The full InChI is InChI=1S/C34H48N2O6S/c1-19-25-20(14-21(37)26(19)38)31(4)11-13-33(6)24-16-30(3,35-28(40)36-34(17-42-18-34)27(39)41-7)10-8-29(24,2)9-12-32(33,5)23(31)15-22(25)43/h14-15,22,24,37-38,43H,8-13,16-18H2,1-7H3,(H2,35,36,40)/t22-,24-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate?
methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate has a molecular weight of 612.83 g/mol, XLogP of 5.98, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate is sourced from PubChem (CID 171662250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).