methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane

C58H106N4O12S5 — CID 157464189

About methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane

methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane (PubChem CID 157464189) has the molecular formula C58H106N4O12S5 and a molecular weight of 1211.84 g/mol. Its IUPAC name is methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane.

Molecular Properties

• Compound Name: methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane
• PubChem CID: 157464189
• Molecular Formula: C58H106N4O12S5
• Molecular Weight: 1211.84 g/mol
• Exact Mass: 1210.64
• IUPAC Name: methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane
• SMILES: C.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCNCc5ccc(N6CCN(C)CC6)cc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.S.S.S.S.S
• InChI: InChI=1S/C51H68N4O12.7CH4.5H2S/c1-27-12-11-13-28(2)50(63)53-41-36(18-20-52-26-34-14-16-35(17-15-34)55-23-21-54(9)22-24-55)45(60)38-39(46(41)61)44(59)32(6)48-40(38)49(62)51(8,67-48)65-25-19-37(64-10)29(3)47(66-33(7)56)31(5)43(58)30(4)42(27)57;;;;;;;;;;;;/h11-17,19,25,27,29-31,37,42-43,47,52,57-61H,18,20-24,26H2,1-10H3,(H,53,63);7*1H4;5*1H2/b12-11+,25-19+,28-13-;;;;;;;;;;;;/t27-,29+,30+,31+,37-,42-,43+,47+,51-;;;;;;;;;;;;/m0............/s1
• InChIKey: BUGXADNBVLJDCF-YPNCJLRQSA-N
• XLogP: 10.85
• TPSA: 219.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.84
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane?

The IUPAC name of methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane (CID 157464189) is methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane.

What is the SMILES notation for methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane?

The canonical SMILES for methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane is C.C.C.C.C.C.C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CCNCc5ccc(N6CCN(C)CC6)cc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.S.S.S.S.S.

What is the InChIKey of methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane?

The InChIKey is BUGXADNBVLJDCF-YPNCJLRQSA-N. The full InChI is InChI=1S/C51H68N4O12.7CH4.5H2S/c1-27-12-11-13-28(2)50(63)53-41-36(18-20-52-26-34-14-16-35(17-15-34)55-23-21-54(9)22-24-55)45(60)38-39(46(41)61)44(59)32(6)48-40(38)49(62)51(8,67-48)65-25-19-37(64-10)29(3)47(66-33(7)56)31(5)43(58)30(4)42(27)57;;;;;;;;;;;;/h11-17,19,25,27,29-31,37,42-43,47,52,57-61H,18,20-24,26H2,1-10H3,(H,53,63);7*1H4;5*1H2/b12-11+,25-19+,28-13-;;;;;;;;;;;;/t27-,29+,30+,31+,37-,42-,43+,47+,51-;;;;;;;;;;;;/m0............/s1.

What are the key properties of methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane?

methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane has a molecular weight of 1211.84 g/mol, XLogP of 10.85, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]ethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate;sulfane is sourced from PubChem (CID 157464189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).